2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-ethynyl-3-fluorobenzaldehyde

C15H16FNO2 — CID 86646521

IUPAC2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-ethynyl-3-fluorobenzaldehyde
SMILESC#Cc1cc(F)c(N2C[C@@H](C)O[C@@H](C)C2)c(C=O)c1
InChIInChI=1S/C15H16FNO2/c1-4-12-5-13(9-18)15(14(16)6-12)17-7-10(2)19-11(3)8-17/h1,5-6,9-11H,7-8H2,2-3H3/t10-,11+
InChIKeyDGDDAKITMIUREZ-PHIMTYICSA-N
MW261.30 g/mol
LogP2.23
Rot. Bonds2

About 2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-ethynyl-3-fluorobenzaldehyde

2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-ethynyl-3-fluorobenzaldehyde (PubChem CID 86646521) has the molecular formula C15H16FNO2 and a molecular weight of 261.30 g/mol. Its IUPAC name is 2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-ethynyl-3-fluorobenzaldehyde.

Molecular Properties

Compound Name2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-ethynyl-3-fluorobenzaldehyde
PubChem CID86646521
Molecular FormulaC15H16FNO2
Molecular Weight261.30 g/mol
Exact Mass261.12
IUPAC Name2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-ethynyl-3-fluorobenzaldehyde
SMILESC#Cc1cc(F)c(N2C[C@@H](C)O[C@@H](C)C2)c(C=O)c1
InChIInChI=1S/C15H16FNO2/c1-4-12-5-13(9-18)15(14(16)6-12)17-7-10(2)19-11(3)8-17/h1,5-6,9-11H,7-8H2,2-3H3/t10-,11+
InChIKeyDGDDAKITMIUREZ-PHIMTYICSA-N
XLogP2.23
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.30
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-ethynyl-3-fluorobenzaldehyde?
The IUPAC name of 2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-ethynyl-3-fluorobenzaldehyde (CID 86646521) is 2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-ethynyl-3-fluorobenzaldehyde.
What is the SMILES notation for 2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-ethynyl-3-fluorobenzaldehyde?
The canonical SMILES for 2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-ethynyl-3-fluorobenzaldehyde is C#Cc1cc(F)c(N2C[C@@H](C)O[C@@H](C)C2)c(C=O)c1.
What is the InChIKey of 2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-ethynyl-3-fluorobenzaldehyde?
The InChIKey is DGDDAKITMIUREZ-PHIMTYICSA-N. The full InChI is InChI=1S/C15H16FNO2/c1-4-12-5-13(9-18)15(14(16)6-12)17-7-10(2)19-11(3)8-17/h1,5-6,9-11H,7-8H2,2-3H3/t10-,11+.
What are the key properties of 2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-ethynyl-3-fluorobenzaldehyde?
2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-ethynyl-3-fluorobenzaldehyde has a molecular weight of 261.30 g/mol, XLogP of 2.23, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-ethynyl-3-fluorobenzaldehyde is sourced from PubChem (CID 86646521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).